(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole — IUPAC name, SMILES, InChIKey & properties

Name: (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole

(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 158199309) has the molecular formula C70H67BrF15N9O7 and a molecular weight of 1511.24 g/mol. Its IUPAC name is (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name	(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole
PubChem CID	158199309
Molecular Formula	C70H67BrF15N9O7
Molecular Weight	1511.24 g/mol
Exact Mass	1509.41
IUPAC Name	(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole
SMILES	C.C1CCOC1.CC.FC(F)(F)c1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F
InChI	InChI=1S/C21H15F6N3O2.C21H18F3N3O2.C13H11BrF3NO2.C8H5F3N2.C4H8O.C2H6.CH4/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-8(10,11)5-2-1-3-6-7(5)13-4-12-6;1-2-4-5-3-1;1-2;/h3-8,11,32H,9-10H2,1H3;4-9,12,29H,10-11H2,1-2H3;3-5,20H,6-7H2,1H3;1-4H,(H,12,13);1-4H2;1-2H3;1H4/t19-;20-;12-;;;;/m000..../s1
InChIKey	GASUJYAHZIOKEH-NAMCWXJHSA-N
XLogP	18.22
TPSA	198.53 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	14
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.24
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole?

The IUPAC name of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole (CID 158199309) is (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole.

What is the SMILES notation for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole?

The canonical SMILES for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole is C.C1CCOC1.CC.FC(F)(F)c1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F.

What is the InChIKey of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole?

The InChIKey is GASUJYAHZIOKEH-NAMCWXJHSA-N. The full InChI is InChI=1S/C21H15F6N3O2.C21H18F3N3O2.C13H11BrF3NO2.C8H5F3N2.C4H8O.C2H6.CH4/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-8(10,11)5-2-1-3-6-7(5)13-4-12-6;1-2-4-5-3-1;1-2;/h3-8,11,32H,9-10H2,1H3;4-9,12,29H,10-11H2,1-2H3;3-5,20H,6-7H2,1H3;1-4H,(H,12,13);1-4H2;1-2H3;1H4/t19-;20-;12-;;;;/m000..../s1.

What are the key properties of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole?

Where does this data come from?

All data for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;methane;oxolane;4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 158199309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).